MMsINC Database Search


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MMsINC code: MMs02302678

Type: Neutral
Formula: C₁₁H₅Cl₃N₄

SMILES:

Clc1cc(-n2c3ncnc(Cl)c3nc2)ccc1Cl

InChI:

InChI=1/C11H5Cl3N4/c12-7-2-1-6(3-8(7)13)18-5-17-9-10(14)15-4-16-11(9)18/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0007 kcal/mol

Physical Properties
Molecular Weight: 299.548 g/mol	logS: -5.70394	SlogP: 3.7757	Reactive groups: 0

Topological Properties
Globularity: 0.0595965	Sterimol/B1: 2.23358	Sterimol/B2: 3.0527	Sterimol/B3: 3.86836
Sterimol/B4: 5.88784	Sterimol/L: 14.711

Surface and Volume Properties
Accessible surface: 460.222	Positive charged surface: 183.684	Negative charged surface: 276.539	Volume: 230.625
Hydrophobic surface: 370.825	Hydrophilic surface: 89.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.